N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C₃₄H₄₈FN₇O₄ — CID 154618195

About N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 154618195) has the molecular formula C₃₄H₄₈FN₇O₄ and a molecular weight of 637.80 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 154618195
• Molecular Formula: C₃₄H₄₈FN₇O₄
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.38
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
• InChI: InChI=1S/C34H48FN7O4/c1-4-42-28(14-15-36-42)32(44)39-31(24-8-6-5-7-9-24)33(45)37-27-13-12-25(21-26(27)35)22(2)30(38-29(43)20-23-10-11-23)34(46)41-18-16-40(3)17-19-41/h12-15,21-24,30-31H,4-11,16-20H2,1-3H3,(H,37,45)(H,38,43)(H,39,44)/t22-,30+,31-/m0/s1
• InChIKey: STWMWXBXSOGYBY-VHCCWIOHSA-N
• XLogP: 3.52
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 154618195) is N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is STWMWXBXSOGYBY-VHCCWIOHSA-N. The full InChI is InChI=1S/C34H48FN7O4/c1-4-42-28(14-15-36-42)32(44)39-31(24-8-6-5-7-9-24)33(45)37-27-13-12-25(21-26(27)35)22(2)30(38-29(43)20-23-10-11-23)34(46)41-18-16-40(3)17-19-41/h12-15,21-24,30-31H,4-11,16-20H2,1-3H3,(H,37,45)(H,38,43)(H,39,44)/t22-,30+,31-/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 637.80 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 154618195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154618195 — identifiers, structure, computed properties (public domain)

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